6-fluoro-8-[5-(methanesulfonylmethyl)pyridin-2-yl]quinoline

• ChemBase ID: 693153
• Molecular Formular: C16H13FN2O2S
• Molecular Mass: 316.3500232
• Monoisotopic Mass: 316.06817689
• SMILES: c1(c2c(cc(c1)F)cccn2)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H13FN2O2S/c1-22(20,21)10-11-4-5-15(19-9-11)14-8-13(17)7-12-3-2-6-18-16(12)14/h2-9H,10H2,1H3
• InChIKey: BREITZLXYBZHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-8-[5-(methanesulfonylmethyl)pyridin-2-yl]quinoline
• IUPAC Traditional name: 6-fluoro-8-[5-(methanesulfonylmethyl)pyridin-2-yl]quinoline
• Synonyms: 6-fluoro-8-{5-[(methylsulfonyl)methyl]pyridin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.874084
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6871909
• LogD (pH = 7.4): 1.6913966
• Log P: 1.6914505
• Molar Refractivity: 81.8076 cm^3
• Polarizability: 34.499878 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -1.72
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3